| CAS Number | 640279-88-5 |
| Catalog Number | AG00EF9V(AGN-PC-0TAZUS) |
| Chemical Name | Azelastine N-Oxide |
| IUPAC Name | 4-[(4-chlorophenyl)methyl]-2-(1-methyl-1-oxidoazepan-1-ium-4-yl)phthalazin-1-one |
| InChI | InChI=1S/C22H24ClN3O2/c1-26(28)13-4-5-18(12-14-26)25-22(27)20-7-3-2-6-19(20)21(24-25)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3 |
| InChI Key | QFWLGALGCDUDAP-UHFFFAOYSA-N |
| MDL Number | MFCD28143576 |
| Molecular Formula | C22H24ClN3O2 |
| Molecular Weight | 397.8979 |
| SMILES | C[N+]1([O-])CCCC(CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O |
| Synonyms | 640279-88-5,
Azelastine N-Oxide (Mixture of Diastereomers),
AZELASTINE N-OXIDE,
Azelastine-N-Oxide,
DTXSID20747066,
FT-0662383,
A1-03016,
4-[(4-Chlorophenyl)methyl]-2-(1-methyl-1-oxo-1lambda~5~-azepan-4-yl)phthalazin-1(2H)-one,
4-[(4-Chlorophenyl)methyl]-2-(hexahydro-1-methyl-1-oxido-1H-azepin-4-yl)-1(2H)-phthalazinone,
|
| Complexity | 605 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 397.156g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 397.903g/mol |
| Monoisotopic Mass | 397.156g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 50.7A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number